Abstract

An optically transparent novel cocrystal of 2,4-dichlorobenzoic acid and 2-amino-5-nitropyridine (DCAN) was taken in 1:1 ratio using methanol solvent, single crystal has been successfully grown by the solvent evaporation solution growth technique. The grown crystal was identified as monoclinic crystal structure with non-centrosymmetric space group of P21. A strong intermolecular interaction bond between title compound was formed through N(1)-H(1A)& mldr;O(3) and O(4)-H(4)& mldr;N(2) provides stability of the crystal characterized by using single-crystal X-ray diffraction (SXRD) analyses. The grown crystal has cut-off wavelength at 410 nm with a wide transmittance window of about 85% in the visible region which was suitable for SHG application, their calculated bandgap value of 2.89 eV was analyzed by UV-vis-NIR analyses. A strong emission peak at 652 nm was seen in the PL spectrum responsible for effective radiative recombination produce light emitting diode (LED) application. The crystal sample was thermally stable until 152 degrees C which was suitable for device fabrication under this temperature measured by TG-DTA analysis. Theoretical computations were carried out by density functional theory (DFT) approach using the basis set of B3LYP/6-311++G(d,p) level carried out by Gaussian 09 W program. The optimized parameters of the crystal were calculated and the computed outputs were compared with the experimental results. In this work, the crystal showed wide HOMO-LUMO bandgap suggested high chemical stability. SHG efficiency of the sample was 1.49 times when compared to standard KDP by using the Kurtz powder technique and it was responsible for enhancing their NLO performance. The open-aperture Z-scan experiment was taken out by using Nd-YAG nano pulsed laser with 532 nm wavelength and it was used to assess the nonlinear absorption coefficient (beta) is observed to be 0.85x10(-10) m/W, and optical limiting threshold behavior was determined as 2.08x10(12) W/m(2). The material's high transparency, good thermal stability and excellent nonlinear optical properties make it as strong candidate for NLO applications.